Showing metabocard for Tragopogonsaponin R (HMDB0037940)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 23:12:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0037940 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tragopogonsaponin R | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tragopogonsaponin R belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Tragopogonsaponin R. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0037940 (Tragopogonsaponin R)
Mrv0541 05061310062D
90 99 0 0 0 0 999 V2000
-2.8684 1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7260 3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4176 4.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0037940 (Tragopogonsaponin R)HMDB0037940
RDKit 3D
Tragopogonsaponin R
184193 0 0 0 0 0 0 0 0999 V2000
4.8711 4.5431 3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1015 4.5089 2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7647 3.2854 2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1707 2.1390 3.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7218 0.9012 3.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1213 -0.3447 3.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9495 -0.8501 2.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2097 -0.9969 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2883 -0.6266 0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2381 -1.5638 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5680 -1.6260 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 -0.8009 -1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2485 -0.7747 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1935 -2.5267 -3.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6532 -3.0087 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9083 4.2577 4.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1533 3.8716 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2062 2.2284 3.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4681 0.2046 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8286 0.9590 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5372 -1.9257 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7849 -1.2477 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 -1.5990 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5426 -1.6149 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7854 0.5943 -3.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4321 0.0588 -3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8933 1.7910 -2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 2.1220 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8160 1.0151 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 1.8531 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6071 -1.9568 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 -1.1810 -3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3427 -0.2554 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1872 -2.6884 -3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0810 -1.9646 -4.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -2.4855 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7455 -3.9499 -3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1494 -1.5266 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5892 -3.4780 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 -4.8887 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4041 -8.0612 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 -8.0113 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5340 -6.2702 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3675 -6.2555 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1646 -8.1544 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0989 -9.3109 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3212 -6.7394 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1656 -6.0047 3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 -4.4386 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 -6.5172 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4388 -0.1172 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5068 1.8330 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1993 5.5021 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5473 3.0727 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7442 5.2425 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0315 6.0722 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5281 5.2634 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4794 2.6017 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5530 3.2234 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0074 3.8960 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1920 5.4653 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9145 6.3235 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3751 4.6011 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
36 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
32 46 1 0
46 47 1 0
46 48 1 0
46 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
12 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
67 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
5 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
82 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
78 3 1 0
89 80 1 0
63 11 1 0
74 65 1 0
23 16 1 0
54 24 1 0
57 16 1 0
52 27 1 0
49 28 1 0
44 34 1 0
1 91 1 0
1 92 1 0
1 93 1 0
4 94 1 0
6 95 1 0
6 96 1 0
7 97 1 0
7 98 1 0
11 99 1 0
12100 1 0
17101 1 0
17102 1 0
18103 1 0
18104 1 0
20105 1 0
20106 1 0
20107 1 0
21108 1 0
21109 1 0
21110 1 0
22111 1 0
22112 1 0
23113 1 0
25114 1 0
26115 1 0
26116 1 0
27117 1 0
29118 1 0
29119 1 0
29120 1 0
30121 1 0
30122 1 0
31123 1 0
31124 1 0
32125 1 0
34126 1 0
36127 1 0
39128 1 0
40129 1 0
41130 1 0
42131 1 0
43132 1 0
44133 1 0
45134 1 0
47135 1 0
47136 1 0
47137 1 0
48138 1 0
48139 1 0
48140 1 0
49141 1 0
50142 1 0
50143 1 0
51144 1 0
51145 1 0
53146 1 0
53147 1 0
53148 1 0
55149 1 0
55150 1 0
55151 1 0
56152 1 0
56153 1 0
57154 1 0
58155 1 0
60156 1 0
60157 1 0
61158 1 0
62159 1 0
63160 1 0
65161 1 0
67162 1 0
68163 1 0
68164 1 0
69165 1 0
70166 1 0
71167 1 0
72168 1 0
73169 1 0
74170 1 0
75171 1 0
76172 1 0
77173 1 0
80174 1 0
82175 1 0
83176 1 0
83177 1 0
84178 1 0
85179 1 0
86180 1 0
87181 1 0
88182 1 0
89183 1 0
90184 1 0
M END
3D SDF for HMDB0037940 (Tragopogonsaponin R)
Mrv0541 05061310062D
90 99 0 0 0 0 999 V2000
-2.8684 1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 2.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 4.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3834 3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 2.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 2.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 4.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 2.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 2.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 1.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 2.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 3.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 1.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6109 2.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2695 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2695 1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 0.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6109 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1984 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 5.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 4.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1701 5.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8751 3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8751 4.4654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5888 4.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 4.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5888 3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 2.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0162 3.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0162 4.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 4.4654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 4.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1625 4.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1625 3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 5.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 6.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 2.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8763 3.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8763 4.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8770 -2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1623 -2.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 -2.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 -3.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1630 -4.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 -3.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7334 -2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0191 -2.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7341 -4.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1634 -5.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5920 -4.1957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8749 1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8752 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1602 2.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3052 -1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5909 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8759 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 -2.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1620 -1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 -1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7285 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7285 -0.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4476 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1626 -0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1626 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4476 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4476 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1626 -2.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8763 -0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8763 0.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4476 1.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 -2.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 12 1 0 0 0 0
1 30 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
6 7 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
8 9 2 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 35 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
28 79 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 42 1 0 0 0 0
40 41 1 0 0 0 0
41 66 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 50 1 0 0 0 0
47 48 1 0 0 0 0
47 54 1 0 0 0 0
48 49 1 0 0 0 0
48 53 1 0 0 0 0
49 52 1 0 0 0 0
50 51 1 0 0 0 0
55 56 1 0 0 0 0
55 60 1 0 0 0 0
55 76 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 61 1 0 0 0 0
58 59 1 0 0 0 0
58 63 1 0 0 0 0
59 60 1 0 0 0 0
59 64 1 0 0 0 0
60 65 1 0 0 0 0
61 62 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 75 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
73 76 1 0 0 0 0
74 75 2 0 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
79 80 1 0 0 0 0
79 84 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 85 1 0 0 0 0
82 83 1 0 0 0 0
82 87 1 0 0 0 0
83 84 1 0 0 0 0
83 88 1 0 0 0 0
84 89 1 0 0 0 0
85 86 1 0 0 0 0
85 90 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037940
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C63H94O27/c1-58(2)19-20-63(29(22-58)28-11-13-36-60(5)17-16-38(86-55-48(77)44(73)45(74)50(89-55)52(78)79)59(3,4)35(60)15-18-61(36,6)62(28,7)23-37(63)67)57(80)90-56-51(49(30(66)26-82-56)88-54-47(76)43(72)41(70)34(25-65)85-54)87-39(68)14-10-27-9-12-31(32(21-27)81-8)83-53-46(75)42(71)40(69)33(24-64)84-53/h9,11-12,21,29-30,33-38,40-51,53-56,64-67,69-77H,10,13-20,22-26H2,1-8H3,(H,78,79)
> <INCHI_KEY>
HZIXJRZPQXXBJB-UHFFFAOYSA-N
> <FORMULA>
C63H94O27
> <MOLECULAR_WEIGHT>
1283.4043
> <EXACT_MASS>
1282.598247802
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
135.40913196103807
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.92
> <JCHEM_LOGP>
0.49562167599999885
> <ALOGPS_LOGS>
-3.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.807943488985284
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5941206163307133
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678947794526061
> <JCHEM_POLAR_SURFACE_AREA>
426.7300000000001
> <JCHEM_REFRACTIVITY>
305.3656
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0037940 (Tragopogonsaponin R)HMDB0037940
RDKit 3D
Tragopogonsaponin R
184193 0 0 0 0 0 0 0 0999 V2000
4.8711 4.5431 3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1015 4.5089 2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7647 3.2854 2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1707 2.1390 3.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7218 0.9012 3.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1213 -0.3447 3.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9495 -0.8501 2.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2097 -0.9969 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2883 -0.6266 0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2381 -1.5638 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5680 -1.6260 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 -0.8009 -1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2802 -1.4140 -1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 -0.7747 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 0.3415 -0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1462 -1.3384 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 -2.7906 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -3.4802 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 -2.7637 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8977 -3.1198 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 -3.3780 2.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 -1.3104 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8372 -0.5872 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 0.2285 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 1.1194 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 1.9904 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6683 1.3229 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8447 0.8251 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4382 -0.1216 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 2.0645 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8147 1.7795 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6497 1.4951 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9971 1.6527 0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4827 2.7044 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5150 2.3159 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0810 -1.9646 -4.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -2.4855 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7455 -3.9499 -3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5892 -3.4780 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4041 -8.0612 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 -8.0113 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5340 -6.2702 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3675 -6.2555 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1646 -8.1544 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0989 -9.3109 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3212 -6.7394 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1656 -6.0047 3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 -4.4386 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 -6.5172 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4388 -0.1172 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5068 1.8330 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1993 5.5021 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5473 3.0727 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7442 5.2425 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0315 6.0722 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5281 5.2634 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4794 2.6017 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5530 3.2234 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0074 3.8960 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1920 5.4653 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9145 6.3235 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3751 4.6011 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0037940 (Tragopogonsaponin R)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -5.354 2.183 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.971 1.413 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.739 2.183 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.739 3.720 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.739 5.258 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.031 8.335 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.031 6.798 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.355 6.028 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.582 6.798 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.971 6.028 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.971 4.491 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.354 3.720 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.354 5.258 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.646 8.335 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.646 6.798 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.414 6.028 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.414 4.491 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.031 3.720 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.355 4.491 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.355 2.950 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 2.646 3.720 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 2.646 5.258 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 4.032 6.028 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 1.414 2.950 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.740 4.491 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.970 3.720 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.970 2.183 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -9.358 1.413 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -7.510 0.024 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.740 1.413 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.970 0.024 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.647 10.492 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.414 9.108 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.184 10.492 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.367 6.798 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 5.367 8.335 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 6.699 9.108 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.029 8.335 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.029 6.798 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.699 6.028 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 6.700 4.488 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 9.364 6.028 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 9.364 9.108 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 10.703 6.798 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 10.703 8.335 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 12.038 9.108 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.370 8.335 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 13.370 6.798 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.038 6.028 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.038 10.648 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 10.703 11.418 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 12.038 4.491 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 14.702 6.028 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 14.702 9.108 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 5.370 -5.523 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 4.036 -4.753 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 2.703 -5.524 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 2.704 -7.064 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 4.038 -7.833 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 5.371 -7.063 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 1.369 -4.754 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 0.036 -5.525 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 1.370 -7.834 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 4.038 -9.373 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 6.705 -7.832 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 5.366 3.717 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.367 2.177 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 4.032 4.487 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 6.701 1.408 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 6.702 -0.132 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 8.036 -0.901 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 8.036 -2.441 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 6.703 -3.212 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.369 -2.443 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 5.368 -0.903 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 6.704 -4.752 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 4.036 -3.213 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 2.702 -2.444 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -10.693 0.643 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -10.693 -0.897 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -12.036 -1.665 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -13.370 -0.897 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -13.370 0.643 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -12.036 1.413 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -12.036 -3.202 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -13.370 -3.977 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -14.702 -1.665 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -14.702 1.413 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -12.036 2.950 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -10.701 -3.969 0.000 0.00 0.00 O+0 CONECT 1 2 12 30 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 11 19 CONECT 5 4 CONECT 6 7 33 CONECT 7 6 8 16 CONECT 8 7 9 19 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 4 10 12 CONECT 12 1 11 13 25 CONECT 13 12 CONECT 14 15 33 CONECT 15 14 16 CONECT 16 7 15 17 22 CONECT 17 16 18 24 CONECT 18 17 19 CONECT 19 4 8 18 20 CONECT 20 19 CONECT 21 22 CONECT 22 16 21 23 CONECT 23 22 35 CONECT 24 17 CONECT 25 12 26 CONECT 26 25 27 CONECT 27 26 28 30 CONECT 28 27 79 CONECT 29 30 CONECT 30 1 27 29 31 CONECT 31 30 CONECT 32 33 CONECT 33 6 14 32 34 CONECT 34 33 CONECT 35 23 36 40 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 43 CONECT 39 38 40 42 CONECT 40 35 39 41 CONECT 41 40 66 CONECT 42 39 44 CONECT 43 38 CONECT 44 42 45 49 CONECT 45 44 46 CONECT 46 45 47 50 CONECT 47 46 48 54 CONECT 48 47 49 53 CONECT 49 44 48 52 CONECT 50 46 51 CONECT 51 50 CONECT 52 49 CONECT 53 48 CONECT 54 47 CONECT 55 56 60 76 CONECT 56 55 57 CONECT 57 56 58 61 CONECT 58 57 59 63 CONECT 59 58 60 64 CONECT 60 55 59 65 CONECT 61 57 62 CONECT 62 61 CONECT 63 58 CONECT 64 59 CONECT 65 60 CONECT 66 41 67 68 CONECT 67 66 69 CONECT 68 66 CONECT 69 67 70 CONECT 70 69 71 75 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 76 CONECT 74 73 75 77 CONECT 75 70 74 CONECT 76 55 73 CONECT 77 74 78 CONECT 78 77 CONECT 79 28 80 84 CONECT 80 79 81 CONECT 81 80 82 85 CONECT 82 81 83 87 CONECT 83 82 84 88 CONECT 84 79 83 89 CONECT 85 81 86 90 CONECT 86 85 CONECT 87 82 CONECT 88 83 CONECT 89 84 CONECT 90 85 MASTER 0 0 0 0 0 0 0 0 90 0 198 0 END 3D PDB for HMDB0037940 (Tragopogonsaponin R)COMPND HMDB0037940 HETATM 1 C1 UNL 1 4.871 4.543 3.502 1.00 0.00 C HETATM 2 O1 UNL 1 6.101 4.509 2.856 1.00 0.00 O HETATM 3 C2 UNL 1 6.765 3.285 2.674 1.00 0.00 C HETATM 4 C3 UNL 1 6.171 2.139 3.147 1.00 0.00 C HETATM 5 C4 UNL 1 6.722 0.901 3.026 1.00 0.00 C HETATM 6 C5 UNL 1 6.121 -0.345 3.530 1.00 0.00 C HETATM 7 C6 UNL 1 4.949 -0.850 2.770 1.00 0.00 C HETATM 8 C7 UNL 1 5.210 -0.997 1.344 1.00 0.00 C HETATM 9 O2 UNL 1 6.288 -0.627 0.834 1.00 0.00 O HETATM 10 O3 UNL 1 4.238 -1.564 0.482 1.00 0.00 O HETATM 11 C8 UNL 1 4.568 -1.626 -0.895 1.00 0.00 C HETATM 12 C9 UNL 1 3.564 -0.801 -1.699 1.00 0.00 C HETATM 13 O4 UNL 1 2.280 -1.414 -1.641 1.00 0.00 O HETATM 14 C10 UNL 1 1.248 -0.775 -1.000 1.00 0.00 C HETATM 15 O5 UNL 1 1.464 0.341 -0.488 1.00 0.00 O HETATM 16 C11 UNL 1 -0.146 -1.338 -0.869 1.00 0.00 C HETATM 17 C12 UNL 1 0.134 -2.791 -0.543 1.00 0.00 C HETATM 18 C13 UNL 1 -0.936 -3.480 0.197 1.00 0.00 C HETATM 19 C14 UNL 1 -1.412 -2.764 1.420 1.00 0.00 C HETATM 20 C15 UNL 1 -2.898 -3.120 1.568 1.00 0.00 C HETATM 21 C16 UNL 1 -0.756 -3.378 2.682 1.00 0.00 C HETATM 22 C17 UNL 1 -1.155 -1.310 1.470 1.00 0.00 C HETATM 23 C18 UNL 1 -0.837 -0.587 0.208 1.00 0.00 C HETATM 24 C19 UNL 1 -1.993 0.228 -0.224 1.00 0.00 C HETATM 25 C20 UNL 1 -2.456 1.119 0.663 1.00 0.00 C HETATM 26 C21 UNL 1 -3.609 1.990 0.333 1.00 0.00 C HETATM 27 C22 UNL 1 -4.668 1.323 -0.463 1.00 0.00 C HETATM 28 C23 UNL 1 -5.845 0.825 0.373 1.00 0.00 C HETATM 29 C24 UNL 1 -5.438 -0.122 1.460 1.00 0.00 C HETATM 30 C25 UNL 1 -6.401 2.064 1.072 1.00 0.00 C HETATM 31 C26 UNL 1 -7.815 1.780 1.601 1.00 0.00 C HETATM 32 C27 UNL 1 -8.650 1.495 0.376 1.00 0.00 C HETATM 33 O6 UNL 1 -9.997 1.653 0.601 1.00 0.00 O HETATM 34 C28 UNL 1 -10.483 2.704 -0.187 1.00 0.00 C HETATM 35 O7 UNL 1 -11.515 2.316 -1.006 1.00 0.00 O HETATM 36 C29 UNL 1 -12.227 3.374 -1.513 1.00 0.00 C HETATM 37 C30 UNL 1 -13.106 2.888 -2.605 1.00 0.00 C HETATM 38 O8 UNL 1 -13.101 1.695 -2.921 1.00 0.00 O HETATM 39 O9 UNL 1 -13.959 3.745 -3.305 1.00 0.00 O HETATM 40 C31 UNL 1 -13.075 3.987 -0.405 1.00 0.00 C HETATM 41 O10 UNL 1 -13.095 5.381 -0.521 1.00 0.00 O HETATM 42 C32 UNL 1 -12.395 3.707 0.938 1.00 0.00 C HETATM 43 O11 UNL 1 -12.886 4.535 1.926 1.00 0.00 O HETATM 44 C33 UNL 1 -10.898 3.878 0.708 1.00 0.00 C HETATM 45 O12 UNL 1 -10.624 5.092 0.080 1.00 0.00 O HETATM 46 C34 UNL 1 -8.237 0.158 -0.157 1.00 0.00 C HETATM 47 C35 UNL 1 -9.076 -0.034 -1.438 1.00 0.00 C HETATM 48 C36 UNL 1 -8.584 -0.989 0.720 1.00 0.00 C HETATM 49 C37 UNL 1 -6.821 0.235 -0.605 1.00 0.00 C HETATM 50 C38 UNL 1 -6.263 -1.040 -1.128 1.00 0.00 C HETATM 51 C39 UNL 1 -4.770 -1.055 -1.250 1.00 0.00 C HETATM 52 C40 UNL 1 -4.170 0.330 -1.466 1.00 0.00 C HETATM 53 C41 UNL 1 -4.603 0.710 -2.895 1.00 0.00 C HETATM 54 C42 UNL 1 -2.673 0.184 -1.520 1.00 0.00 C HETATM 55 C43 UNL 1 -2.160 1.343 -2.396 1.00 0.00 C HETATM 56 C44 UNL 1 -2.275 -1.115 -2.193 1.00 0.00 C HETATM 57 C45 UNL 1 -0.762 -1.155 -2.232 1.00 0.00 C HETATM 58 O13 UNL 1 -0.396 -2.239 -3.027 1.00 0.00 O HETATM 59 O14 UNL 1 3.972 -0.742 -3.004 1.00 0.00 O HETATM 60 C46 UNL 1 3.883 -2.018 -3.566 1.00 0.00 C HETATM 61 C47 UNL 1 4.901 -2.943 -2.921 1.00 0.00 C HETATM 62 O15 UNL 1 6.194 -2.527 -3.140 1.00 0.00 O HETATM 63 C48 UNL 1 4.653 -3.009 -1.417 1.00 0.00 C HETATM 64 O16 UNL 1 3.614 -3.856 -1.128 1.00 0.00 O HETATM 65 C49 UNL 1 4.026 -4.988 -0.429 1.00 0.00 C HETATM 66 O17 UNL 1 3.941 -6.117 -1.273 1.00 0.00 O HETATM 67 C50 UNL 1 4.634 -7.176 -0.739 1.00 0.00 C HETATM 68 C51 UNL 1 6.123 -7.042 -0.752 1.00 0.00 C HETATM 69 O18 UNL 1 6.616 -6.909 -2.039 1.00 0.00 O HETATM 70 C52 UNL 1 4.124 -7.579 0.630 1.00 0.00 C HETATM 71 O19 UNL 1 5.053 -8.484 1.146 1.00 0.00 O HETATM 72 C53 UNL 1 3.975 -6.411 1.560 1.00 0.00 C HETATM 73 O20 UNL 1 5.190 -5.976 2.049 1.00 0.00 O HETATM 74 C54 UNL 1 3.249 -5.300 0.794 1.00 0.00 C HETATM 75 O21 UNL 1 1.996 -5.878 0.463 1.00 0.00 O HETATM 76 C55 UNL 1 7.955 0.850 2.385 1.00 0.00 C HETATM 77 C56 UNL 1 8.574 1.990 1.900 1.00 0.00 C HETATM 78 C57 UNL 1 8.003 3.230 2.028 1.00 0.00 C HETATM 79 O22 UNL 1 8.528 4.402 1.584 1.00 0.00 O HETATM 80 C58 UNL 1 9.767 4.748 1.061 1.00 0.00 C HETATM 81 O23 UNL 1 10.633 3.659 1.273 1.00 0.00 O HETATM 82 C59 UNL 1 11.868 3.872 0.738 1.00 0.00 C HETATM 83 C60 UNL 1 12.526 5.180 1.063 1.00 0.00 C HETATM 84 O24 UNL 1 13.781 5.144 0.400 1.00 0.00 O HETATM 85 C61 UNL 1 11.703 3.699 -0.763 1.00 0.00 C HETATM 86 O25 UNL 1 12.952 3.912 -1.339 1.00 0.00 O HETATM 87 C62 UNL 1 10.620 4.562 -1.321 1.00 0.00 C HETATM 88 O26 UNL 1 11.202 5.495 -2.178 1.00 0.00 O HETATM 89 C63 UNL 1 9.720 5.221 -0.324 1.00 0.00 C HETATM 90 O27 UNL 1 8.388 5.125 -0.806 1.00 0.00 O HETATM 91 H1 UNL 1 4.908 4.258 4.565 1.00 0.00 H HETATM 92 H2 UNL 1 4.153 3.872 2.971 1.00 0.00 H HETATM 93 H3 UNL 1 4.444 5.575 3.422 1.00 0.00 H HETATM 94 H4 UNL 1 5.206 2.228 3.653 1.00 0.00 H HETATM 95 H5 UNL 1 5.879 -0.245 4.626 1.00 0.00 H HETATM 96 H6 UNL 1 6.910 -1.153 3.527 1.00 0.00 H HETATM 97 H7 UNL 1 4.759 -1.903 3.161 1.00 0.00 H HETATM 98 H8 UNL 1 4.045 -0.231 2.994 1.00 0.00 H HETATM 99 H9 UNL 1 5.577 -1.152 -1.093 1.00 0.00 H HETATM 100 H10 UNL 1 3.468 0.205 -1.206 1.00 0.00 H HETATM 101 H11 UNL 1 0.286 -3.308 -1.526 1.00 0.00 H HETATM 102 H12 UNL 1 1.103 -2.909 0.006 1.00 0.00 H HETATM 103 H13 UNL 1 -1.782 -3.855 -0.445 1.00 0.00 H HETATM 104 H14 UNL 1 -0.486 -4.458 0.556 1.00 0.00 H HETATM 105 H15 UNL 1 -3.302 -3.485 0.597 1.00 0.00 H HETATM 106 H16 UNL 1 -3.460 -2.312 2.030 1.00 0.00 H HETATM 107 H17 UNL 1 -2.955 -3.989 2.257 1.00 0.00 H HETATM 108 H18 UNL 1 -1.333 -2.993 3.532 1.00 0.00 H HETATM 109 H19 UNL 1 -0.682 -4.468 2.600 1.00 0.00 H HETATM 110 H20 UNL 1 0.255 -2.926 2.723 1.00 0.00 H HETATM 111 H21 UNL 1 -2.100 -0.838 1.907 1.00 0.00 H HETATM 112 H22 UNL 1 -0.383 -1.117 2.272 1.00 0.00 H HETATM 113 H23 UNL 1 -0.101 0.235 0.584 1.00 0.00 H HETATM 114 H24 UNL 1 -1.998 1.225 1.639 1.00 0.00 H HETATM 115 H25 UNL 1 -3.148 2.831 -0.274 1.00 0.00 H HETATM 116 H26 UNL 1 -3.974 2.485 1.232 1.00 0.00 H HETATM 117 H27 UNL 1 -5.140 2.159 -1.073 1.00 0.00 H HETATM 118 H28 UNL 1 -5.873 0.178 2.459 1.00 0.00 H HETATM 119 H29 UNL 1 -5.767 -1.165 1.326 1.00 0.00 H HETATM 120 H30 UNL 1 -4.346 -0.136 1.643 1.00 0.00 H HETATM 121 H31 UNL 1 -6.426 2.944 0.424 1.00 0.00 H HETATM 122 H32 UNL 1 -5.821 2.256 2.008 1.00 0.00 H HETATM 123 H33 UNL 1 -7.823 0.897 2.244 1.00 0.00 H HETATM 124 H34 UNL 1 -8.137 2.680 2.153 1.00 0.00 H HETATM 125 H35 UNL 1 -8.305 2.255 -0.389 1.00 0.00 H HETATM 126 H36 UNL 1 -9.651 3.140 -0.808 1.00 0.00 H HETATM 127 H37 UNL 1 -11.577 4.151 -1.979 1.00 0.00 H HETATM 128 H38 UNL 1 -13.576 4.191 -4.148 1.00 0.00 H HETATM 129 H39 UNL 1 -14.055 3.520 -0.397 1.00 0.00 H HETATM 130 H40 UNL 1 -14.022 5.674 -0.441 1.00 0.00 H HETATM 131 H41 UNL 1 -12.550 2.638 1.185 1.00 0.00 H HETATM 132 H42 UNL 1 -12.328 4.410 2.730 1.00 0.00 H HETATM 133 H43 UNL 1 -10.362 3.883 1.660 1.00 0.00 H HETATM 134 H44 UNL 1 -9.864 5.038 -0.538 1.00 0.00 H HETATM 135 H45 UNL 1 -8.849 0.780 -2.128 1.00 0.00 H HETATM 136 H46 UNL 1 -10.147 -0.115 -1.174 1.00 0.00 H HETATM 137 H47 UNL 1 -8.799 -1.009 -1.889 1.00 0.00 H HETATM 138 H48 UNL 1 -8.479 -1.935 0.126 1.00 0.00 H HETATM 139 H49 UNL 1 -9.697 -0.903 0.913 1.00 0.00 H HETATM 140 H50 UNL 1 -8.122 -1.033 1.699 1.00 0.00 H HETATM 141 H51 UNL 1 -6.829 0.959 -1.476 1.00 0.00 H HETATM 142 H52 UNL 1 -6.537 -1.926 -0.484 1.00 0.00 H HETATM 143 H53 UNL 1 -6.785 -1.248 -2.104 1.00 0.00 H HETATM 144 H54 UNL 1 -4.255 -1.599 -0.457 1.00 0.00 H HETATM 145 H55 UNL 1 -4.543 -1.615 -2.201 1.00 0.00 H HETATM 146 H56 UNL 1 -3.785 0.594 -3.629 1.00 0.00 H HETATM 147 H57 UNL 1 -5.432 0.059 -3.260 1.00 0.00 H HETATM 148 H58 UNL 1 -4.893 1.791 -2.937 1.00 0.00 H HETATM 149 H59 UNL 1 -2.933 2.122 -2.547 1.00 0.00 H HETATM 150 H60 UNL 1 -1.816 1.015 -3.376 1.00 0.00 H HETATM 151 H61 UNL 1 -1.316 1.853 -1.887 1.00 0.00 H HETATM 152 H62 UNL 1 -2.607 -1.957 -1.594 1.00 0.00 H HETATM 153 H63 UNL 1 -2.616 -1.181 -3.245 1.00 0.00 H HETATM 154 H64 UNL 1 -0.343 -0.255 -2.761 1.00 0.00 H HETATM 155 H65 UNL 1 -1.187 -2.688 -3.422 1.00 0.00 H HETATM 156 H66 UNL 1 4.081 -1.965 -4.645 1.00 0.00 H HETATM 157 H67 UNL 1 2.886 -2.486 -3.419 1.00 0.00 H HETATM 158 H68 UNL 1 4.745 -3.950 -3.326 1.00 0.00 H HETATM 159 H69 UNL 1 6.149 -1.527 -3.245 1.00 0.00 H HETATM 160 H70 UNL 1 5.589 -3.478 -0.989 1.00 0.00 H HETATM 161 H71 UNL 1 5.096 -4.889 -0.213 1.00 0.00 H HETATM 162 H72 UNL 1 4.404 -8.061 -1.408 1.00 0.00 H HETATM 163 H73 UNL 1 6.546 -8.011 -0.349 1.00 0.00 H HETATM 164 H74 UNL 1 6.534 -6.270 -0.089 1.00 0.00 H HETATM 165 H75 UNL 1 7.367 -6.255 -2.034 1.00 0.00 H HETATM 166 H76 UNL 1 3.165 -8.154 0.547 1.00 0.00 H HETATM 167 H77 UNL 1 5.099 -9.311 0.585 1.00 0.00 H HETATM 168 H78 UNL 1 3.321 -6.739 2.396 1.00 0.00 H HETATM 169 H79 UNL 1 5.166 -6.005 3.030 1.00 0.00 H HETATM 170 H80 UNL 1 3.016 -4.439 1.429 1.00 0.00 H HETATM 171 H81 UNL 1 1.727 -6.517 1.167 1.00 0.00 H HETATM 172 H82 UNL 1 8.439 -0.117 2.290 1.00 0.00 H HETATM 173 H83 UNL 1 9.507 1.833 1.420 1.00 0.00 H HETATM 174 H84 UNL 1 10.199 5.502 1.805 1.00 0.00 H HETATM 175 H85 UNL 1 12.547 3.073 1.088 1.00 0.00 H HETATM 176 H86 UNL 1 12.744 5.243 2.139 1.00 0.00 H HETATM 177 H87 UNL 1 12.031 6.072 0.658 1.00 0.00 H HETATM 178 H88 UNL 1 14.528 5.263 1.059 1.00 0.00 H HETATM 179 H89 UNL 1 11.479 2.602 -0.905 1.00 0.00 H HETATM 180 H90 UNL 1 13.553 3.223 -0.904 1.00 0.00 H HETATM 181 H91 UNL 1 10.007 3.896 -2.001 1.00 0.00 H HETATM 182 H92 UNL 1 12.192 5.465 -2.156 1.00 0.00 H HETATM 183 H93 UNL 1 9.914 6.324 -0.358 1.00 0.00 H HETATM 184 H94 UNL 1 8.375 4.601 -1.648 1.00 0.00 H CONECT 1 2 91 92 93 CONECT 2 3 CONECT 3 4 4 78 CONECT 4 5 94 CONECT 5 6 76 76 CONECT 6 7 95 96 CONECT 7 8 97 98 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 63 99 CONECT 12 13 59 100 CONECT 13 14 CONECT 14 15 15 16 CONECT 16 17 23 57 CONECT 17 18 101 102 CONECT 18 19 103 104 CONECT 19 20 21 22 CONECT 20 105 106 107 CONECT 21 108 109 110 CONECT 22 23 111 112 CONECT 23 24 113 CONECT 24 25 25 54 CONECT 25 26 114 CONECT 26 27 115 116 CONECT 27 28 52 117 CONECT 28 29 30 49 CONECT 29 118 119 120 CONECT 30 31 121 122 CONECT 31 32 123 124 CONECT 32 33 46 125 CONECT 33 34 CONECT 34 35 44 126 CONECT 35 36 CONECT 36 37 40 127 CONECT 37 38 38 39 CONECT 39 128 CONECT 40 41 42 129 CONECT 41 130 CONECT 42 43 44 131 CONECT 43 132 CONECT 44 45 133 CONECT 45 134 CONECT 46 47 48 49 CONECT 47 135 136 137 CONECT 48 138 139 140 CONECT 49 50 141 CONECT 50 51 142 143 CONECT 51 52 144 145 CONECT 52 53 54 CONECT 53 146 147 148 CONECT 54 55 56 CONECT 55 149 150 151 CONECT 56 57 152 153 CONECT 57 58 154 CONECT 58 155 CONECT 59 60 CONECT 60 61 156 157 CONECT 61 62 63 158 CONECT 62 159 CONECT 63 64 160 CONECT 64 65 CONECT 65 66 74 161 CONECT 66 67 CONECT 67 68 70 162 CONECT 68 69 163 164 CONECT 69 165 CONECT 70 71 72 166 CONECT 71 167 CONECT 72 73 74 168 CONECT 73 169 CONECT 74 75 170 CONECT 75 171 CONECT 76 77 172 CONECT 77 78 78 173 CONECT 78 79 CONECT 79 80 CONECT 80 81 89 174 CONECT 81 82 CONECT 82 83 85 175 CONECT 83 84 176 177 CONECT 84 178 CONECT 85 86 87 179 CONECT 86 180 CONECT 87 88 89 181 CONECT 88 182 CONECT 89 90 183 CONECT 90 184 END SMILES for HMDB0037940 (Tragopogonsaponin R)COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1OC1OC(CO)C(O)C(O)C1O INCHI for HMDB0037940 (Tragopogonsaponin R)InChI=1S/C63H94O27/c1-58(2)19-20-63(29(22-58)28-11-13-36-60(5)17-16-38(86-55-48(77)44(73)45(74)50(89-55)52(78)79)59(3,4)35(60)15-18-61(36,6)62(28,7)23-37(63)67)57(80)90-56-51(49(30(66)26-82-56)88-54-47(76)43(72)41(70)34(25-65)85-54)87-39(68)14-10-27-9-12-31(32(21-27)81-8)83-53-46(75)42(71)40(69)33(24-64)84-53/h9,11-12,21,29-30,33-38,40-51,53-56,64-67,69-77H,10,13-20,22-26H2,1-8H3,(H,78,79) 3D Structure for HMDB0037940 (Tragopogonsaponin R) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C63H94O27 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1283.4043 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1282.598247802 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 134361-77-6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1OC1OC(CO)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H94O27/c1-58(2)19-20-63(29(22-58)28-11-13-36-60(5)17-16-38(86-55-48(77)44(73)45(74)50(89-55)52(78)79)59(3,4)35(60)15-18-61(36,6)62(28,7)23-37(63)67)57(80)90-56-51(49(30(66)26-82-56)88-54-47(76)43(72)41(70)34(25-65)85-54)87-39(68)14-10-27-9-12-31(32(21-27)81-8)83-53-46(75)42(71)40(69)33(24-64)84-53/h9,11-12,21,29-30,33-38,40-51,53-56,64-67,69-77H,10,13-20,22-26H2,1-8H3,(H,78,79) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HZIXJRZPQXXBJB-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB017109 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00057860 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 14827950 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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